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PUBCHEM-ZINC05804306

 MMsINC code: MMs03392406
Type: Neutral
Formula: C23H23FN5O2+
SMILES:   Fc1ccc(cc1)CN1C(=O)c2[n+]3CCCN(c3[nH]c2N(C)C1=O)c1ccccc1C
InChI:   InChI=1/C23H22FN5O2/c1-15-6-3-4-7-18(15)27-12-5-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-8-10-17(24)11-9-16/h3-4,6-11H,5,12-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.468 g/mol  logS: -5.59091  SlogP: 4.03652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120103  Sterimol/B1: 2.35529  Sterimol/B2: 5.07041  Sterimol/B3: 5.99917
  Sterimol/B4: 6.20934  Sterimol/L: 17.2101 
 
 Surface and Volume Properties
  Accessible surface: 657.749  Positive charged surface: 436.979  Negative charged surface: 220.77  Volume: 387.875
  Hydrophobic surface: 576.722  Hydrophilic surface: 81.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.